# qeirreps: An open-source program for Quantum ESPRESSO to compute irreducible representations of Bloch wavefunctions

@article{Matsugatani2021qeirrepsAO, title={qeirreps: An open-source program for Quantum ESPRESSO to compute irreducible representations of Bloch wavefunctions}, author={Akishi Matsugatani and Seishiro Ono and Yusuke Nomura and Haruki Watanabe}, journal={Comput. Phys. Commun.}, year={2021}, volume={264}, pages={107948} }

## 9 Citations

### IrRep: Symmetry eigenvalues and irreducible representations of ab initio band structures

- ChemistryComput. Phys. Commun.
- 2022

### Improved thermoelectric properties of C-doped Bi2Te3 films following short-range atomic diffusion induced by pulsed electric field treatment

- Materials ScienceCeramics International
- 2022

### MagneticKP: A package for quickly constructing $\boldsymbol{k}\cdot\boldsymbol{p}$ models of magnetic and non-magnetic crystals

- Computer Science
- 2022

An e-cient algorithm to construct k · p e-ective Hamiltonians, which is much faster than the previously proposed algorithms, is proposed, and it works for both magnetic and nonmagnetic systems.

### A phonon irreducible representations calculator

- Physics, Education
- 2022

Zeying Zhang, Zhi-Ming Yu, 3 Gui-Bin Liu, 3, ∗ and Yugui Yao 3, † College of Mathematics and Physics, Beijing University of Chemical Technology, Beijing 100029, China Centre for Quantum Physics, Key…

### High-Throughput Investigations of Topological and Nodal Superconductors.

- PhysicsPhysical review letters
- 2022

The theory of symmetry indicators has enabled database searches for topological materials in normal conducting phases, which has led to several encyclopedic topological material databases. To date,…

### Two-dimensional weak topological insulators in inversion-symmetric crystals

- PhysicsPhysical Review B
- 2022

The Su-Schrieffer-Heeger (SSH) chain is an one-dimensional lattice that comprises two dimerized sublattices. Recently, Zhu, Prodan, and Ahn (ZPA) proposed in [L. Zhu, E. Prodan, and K. H. Ahn, Phys.…

### Symmetry-Based Approach to Superconducting Nodes: Unification of Compatibility Conditions and Gapless Point Classifications

- PhysicsPhysical Review X
- 2022

Determination of the symmetry property of superconducting gaps has been a central issue in studies to understand the mechanisms of unconventional superconductivity. Although it is often difficult to…

### Ab initio prediction of nontrivial topological band and superconductivity in stable metallic Si allotropes at ambient pressure

- Materials SciencePhysical Review Materials
- 2021

### Z2 -enriched symmetry indicators for topological superconductors in the 1651 magnetic space groups

- PhysicsPhysical Review Research
- 2021

While the symmetry-based diagnosis of topological insulators and semimetals has enabled large-scale discovery of topological materials candidates, the extension of these approaches to the diagnosis…

## References

SHOWING 1-10 OF 92 REFERENCES

### Irvsp: To obtain irreducible representations of electronic states in the VASP

- Computer ScienceComput. Phys. Commun.
- 2021

### Symmetry-based indicators for topological Bogoliubov–de Gennes Hamiltonians

- PhysicsPhysical Review B
- 2020

Determining the topological phases in crystalline systems requires a complete set of topological invariants, whose definition and evaluation is, in general, a complicated task. Symmetry-based…

### Atiyah-Hirzebruch Spectral Sequence in Band Topology: General Formalism and Topological Invariants for 230 Space Groups

- Mathematics
- 2018

We study the Atiyah-Hirzebruch spectral sequence (AHSS) for equivariant K-theory in the context of band theory. Various notions in the band theory such as irreducible representations at…

### RESPACK: An ab initio tool for derivation of effective low-energy model of material

- Computer ScienceComput. Phys. Commun.
- 2021

### Topological states from topological crystals

- Mathematics, PhysicsScience Advances
- 2019

This work explicitly enumerates all inequivalent topological crystals for noninteracting time-reversal symmetric electronic insulators with spin-orbit coupling and any one of the 230 space groups, which gives topological crystalline insulators a full classification.

### Variants of the symmetry-based indicator.

- Physics
- 2019

The symmetry-based indicator [H. C. Po, A. Vishwanath, H. Watanabe, Nat. Commun. 8, 50 (2017)] is a practical tool to diagnose topological materials in the band theory. In this note, we present two…

### $\texttt{Spglib}$: a software library for crystal symmetry search

- Computer Science
- 2018

The aim of this text is to provide the algorithm details to those people who are interested in inside-$\texttt{spglib}$.

### and K

- a. Persson, APL Materials 1, 011002
- 2013

### Refined symmetry indicators for topological superconductors in all space groups

- PhysicsScience Advances
- 2020

The theory of symmetry indicators for topological (crystalline) superconductors to cover all space groups is advanced and the main result is the exhaustive computation of the indicator groups for superconductor under a variety of symmetry settings.